Vibrational Frequencies calculated at HF/6-31G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A |
3397 |
3066 |
33.76 |
|
|
|
| 2 |
A |
3294 |
2973 |
41.05 |
|
|
|
| 3 |
A |
3254 |
2937 |
35.45 |
|
|
|
| 4 |
A |
3231 |
2916 |
72.63 |
|
|
|
| 5 |
A |
3169 |
2860 |
55.29 |
|
|
|
| 6 |
A |
1639 |
1480 |
2.48 |
|
|
|
| 7 |
A |
1637 |
1478 |
9.41 |
|
|
|
| 8 |
A |
1628 |
1469 |
3.65 |
|
|
|
| 9 |
A |
1591 |
1436 |
16.72 |
|
|
|
| 10 |
A |
1396 |
1260 |
185.17 |
|
|
|
| 11 |
A |
1372 |
1238 |
69.18 |
|
|
|
| 12 |
A |
1287 |
1161 |
4.16 |
|
|
|
| 13 |
A |
1232 |
1112 |
14.53 |
|
|
|
| 14 |
A |
1063 |
959 |
33.95 |
|
|
|
| 15 |
A |
831 |
750 |
19.60 |
|
|
|
| 16 |
A |
454 |
410 |
4.41 |
|
|
|
| 17 |
A |
280 |
253 |
12.19 |
|
|
|
| 18 |
A |
188 |
170 |
1.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15471.0 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 13964.2 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.570 |
|
|
|
| 2 |
C |
-0.015 |
|
|
|
| 3 |
C |
0.026 |
|
|
|
| 4 |
H |
0.131 |
|
|
|
| 5 |
H |
0.111 |
|
|
|
| 6 |
H |
0.102 |
|
|
|
| 7 |
H |
0.122 |
|
|
|
| 8 |
H |
0.094 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.559 |
1.267 |
-0.175 |
1.396 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-16.157 |
-0.069 |
-0.399 |
| y |
-0.069 |
-19.801 |
-0.407 |
| z |
-0.399 |
-0.407 |
-20.077 |
|
| Traceless |
| | x | y | z |
| x |
3.782 |
-0.069 |
-0.399 |
| y |
-0.069 |
-1.684 |
-0.407 |
| z |
-0.399 |
-0.407 |
-2.098 |
|
| Polar |
| 3z2-r2 | -4.196 |
| x2-y2 | 3.644 |
| xy | -0.069 |
| xz | -0.399 |
| yz | -0.407 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.274 |
0.055 |
0.004 |
| y |
0.055 |
3.345 |
-0.154 |
| z |
0.004 |
-0.154 |
2.709 |
<r2> (average value of r
2) Å
2
| <r2> |
48.054 |
| (<r2>)1/2 |
6.932 |